(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione

C28H41NO5S2 — CID 142858909

IUPAC(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione
SMILESCSc1nc(/C=C(\C)[C@@H]2CC34CC3(CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)C4)cs1
InChIInChI=1S/C28H41NO5S2/c1-16-8-7-9-27-14-28(27,15-27)12-20(17(2)10-19-13-36-25(29-19)35-6)34-22(31)11-21(30)26(4,5)24(33)18(3)23(16)32/h10,13,16,18,20-21,23,30,32H,7-9,11-12,14-15H2,1-6H3/b17-10+/t16-,18+,20-,21-,23-,27?,28?/m0/s1
InChIKeyQKSLPACSBOEVBK-QNZUPMKYSA-N
MW535.77 g/mol
LogP5.51
Rot. Bonds3

About (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione

(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione (PubChem CID 142858909) has the molecular formula C28H41NO5S2 and a molecular weight of 535.77 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione
PubChem CID142858909
Molecular FormulaC28H41NO5S2
Molecular Weight535.77 g/mol
Exact Mass535.24
IUPAC Name(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione
SMILESCSc1nc(/C=C(\C)[C@@H]2CC34CC3(CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)C4)cs1
InChIInChI=1S/C28H41NO5S2/c1-16-8-7-9-27-14-28(27,15-27)12-20(17(2)10-19-13-36-25(29-19)35-6)34-22(31)11-21(30)26(4,5)24(33)18(3)23(16)32/h10,13,16,18,20-21,23,30,32H,7-9,11-12,14-15H2,1-6H3/b17-10+/t16-,18+,20-,21-,23-,27?,28?/m0/s1
InChIKeyQKSLPACSBOEVBK-QNZUPMKYSA-N
XLogP5.51
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione with MolForge

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Related Compounds

(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione
CID 143803118
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91546577
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59131072
7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91424018
(1S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10553720
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6,14-trione
CID 90749632
(1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177447702
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91601604
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90767267
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(4R,7S,8R,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10600701

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione?
The IUPAC name of (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione (CID 142858909) is (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione.
What is the SMILES notation for (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione?
The canonical SMILES for (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione is CSc1nc(/C=C(\C)[C@@H]2CC34CC3(CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)C4)cs1.
What is the InChIKey of (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione?
The InChIKey is QKSLPACSBOEVBK-QNZUPMKYSA-N. The full InChI is InChI=1S/C28H41NO5S2/c1-16-8-7-9-27-14-28(27,15-27)12-20(17(2)10-19-13-36-25(29-19)35-6)34-22(31)11-21(30)26(4,5)24(33)18(3)23(16)32/h10,13,16,18,20-21,23,30,32H,7-9,11-12,14-15H2,1-6H3/b17-10+/t16-,18+,20-,21-,23-,27?,28?/m0/s1.
What are the key properties of (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione?
(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione has a molecular weight of 535.77 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione is sourced from PubChem (CID 142858909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).